N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine

C86H90BN3O — CID 174126083

About N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine

N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine (PubChem CID 174126083) has the molecular formula C86H90BN3O and a molecular weight of 1192.50 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine
• PubChem CID: 174126083
• Molecular Formula: C86H90BN3O
• Molecular Weight: 1192.50 g/mol
• Exact Mass: 1191.72
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2c4c(cc5ccccc25)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2oc2cc6c(cc25)C(C)(C)CCC6(C)C)B4N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C86H90BN3O/c1-80(2,3)55-27-32-58(33-28-55)88(59-34-29-56(30-35-59)81(4,5)6)60-37-42-73-66(49-60)76-62-26-22-21-25-54(62)47-74-77(76)87(90(73)61-36-39-67-68(50-61)84(12,13)44-43-83(67,10)11)71-40-38-63-65-51-69-70(86(16,17)46-45-85(69,14)15)52-75(65)91-79(63)78(71)89(74)72-41-31-57(82(7,8)9)48-64(72)53-23-19-18-20-24-53/h18-42,47-52H,43-46H2,1-17H3
• InChIKey: QKTZLJIQIJCGJS-UHFFFAOYSA-N
• XLogP: 23.17
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.50
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine (CID 174126083) is N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2c4c(cc5ccccc25)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2oc2cc6c(cc25)C(C)(C)CCC6(C)C)B4N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine?

The InChIKey is QKTZLJIQIJCGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H90BN3O/c1-80(2,3)55-27-32-58(33-28-55)88(59-34-29-56(30-35-59)81(4,5)6)60-37-42-73-66(49-60)76-62-26-22-21-25-54(62)47-74-77(76)87(90(73)61-36-39-67-68(50-61)84(12,13)44-43-83(67,10)11)71-40-38-63-65-51-69-70(86(16,17)46-45-85(69,14)15)52-75(65)91-79(63)78(71)89(74)72-41-31-57(82(7,8)9)48-64(72)53-23-19-18-20-24-53/h18-42,47-52H,43-46H2,1-17H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine?

N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine has a molecular weight of 1192.50 g/mol, XLogP of 23.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12-tetramethyl-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.06,15.08,13.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),6,8(13),14,20,22,24,26,28(36),29(34),30,32-tetradecaen-31-amine is sourced from PubChem (CID 174126083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).